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Re: [lammps-users] molecule distorted after minimize
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Re: [lammps-users] molecule distorted after minimize


From: Axel Kohlmeyer <akohlmey@...24...>
Date: Thu, 26 Apr 2018 12:39:32 -0400



On Thu, Apr 26, 2018 at 10:48 AM, 曾中铭 <zmzeng12@...4685...> wrote:
Hi, lammps-users,

I need to put K+(H2O)6 and Ni2+(H2O)6 in a water box and do some dynamics.
The force field used is UFF, and I fit Ni and K parameter according to literature (Addicoat, M. A.; Vankova, N.; Akter, I. F.; Heine, T., Extension of the universal force field to metal–organic frameworks. Journal of chemical theory and computation 2014, 10 (2), 880-891.).

If put K+(H2O)6 or Ni2+(H2O)6 in a empty box and do minimize, then the structure maintains steady.
If put Ni2+(H2O)6 in a water box and do minimize, the structure maintains steady, too. 
But If put K+(H2O)6 in a water box and do minimize,  K+(H2O)6 turns distorted after minimization.
I don't know why, the only thing different here is the bond length of Ni-O(~2.0A) is much short than K-O(~2.7A).
please give me some advice.

​my advice is: you need to talk with your adviser!
what you are asking is about your research and not about LAMMPS.​

axel.



Zhongming Zeng(曾中铭

WenBin, Lin  & Cheng, Wang Group

College of Chemistry and Chemical Engineering

Xiamen University

422 South Siming Road

Xiamen, Fujian, Post code.: 361005

P.R. China

 

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--
Dr. Axel Kohlmeyer  akohlmey@...12...24...  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.